N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C27H38FN3O5S — CID 125110087

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O5S/c1-6-20(3)29-27(33)21(4)30(19-22-13-8-9-14-23(22)28)26(32)17-12-18-31(37(5,34)35)24-15-10-11-16-25(24)36-7-2/h8-11,13-16,20-21H,6-7,12,17-19H2,1-5H3,(H,29,33)/t20-,21+/m1/s1
InChIKeySVVGAQHMRMZORK-RTWAWAEBSA-N
MW535.68 g/mol
LogP4.10
Rot. Bonds14

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 125110087) has the molecular formula C27H38FN3O5S and a molecular weight of 535.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID125110087
Molecular FormulaC27H38FN3O5S
Molecular Weight535.68 g/mol
Exact Mass535.25
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O5S/c1-6-20(3)29-27(33)21(4)30(19-22-13-8-9-14-23(22)28)26(32)17-12-18-31(37(5,34)35)24-15-10-11-16-25(24)36-7-2/h8-11,13-16,20-21H,6-7,12,17-19H2,1-5H3,(H,29,33)/t20-,21+/m1/s1
InChIKeySVVGAQHMRMZORK-RTWAWAEBSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125103474
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132734031
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125094383
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226046
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132740953
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100564499
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100564196
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125097420
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125065691

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 125110087) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is SVVGAQHMRMZORK-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H38FN3O5S/c1-6-20(3)29-27(33)21(4)30(19-22-13-8-9-14-23(22)28)26(32)17-12-18-31(37(5,34)35)24-15-10-11-16-25(24)36-7-2/h8-11,13-16,20-21H,6-7,12,17-19H2,1-5H3,(H,29,33)/t20-,21+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 535.68 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 125110087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).